Final Magnetic Moment0.156 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.707 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density2.73 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa2Si2O5 + CuO + SiO2 |
Band Gap0.758 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 224.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 225.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 225.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 250.3 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 225.2 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 225.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 225.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 225.2 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 225.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 202.6 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 202.6 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 300.3 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 147.6 |
BN (mp-984) | <0 0 1> | <0 1 1> | 224.5 |
BN (mp-984) | <1 0 1> | <0 1 0> | 300.3 |
BN (mp-984) | <1 1 0> | <0 1 0> | 300.3 |
BN (mp-984) | <1 1 1> | <0 1 0> | 300.3 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 1> | 147.6 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 202.6 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 202.6 |
Al (mp-134) | <1 0 0> | <0 1 0> | 225.2 |
Al (mp-134) | <1 1 0> | <0 1 0> | 225.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 -1> | 112.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 224.5 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 300.3 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 225.2 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 300.3 |
SiC (mp-7631) | <0 0 1> | <0 1 1> | 224.5 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 1> | 147.6 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 250.3 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 -1> | 112.5 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 1> | 224.5 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 0> | 225.2 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 0> | 225.2 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 250.3 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 202.6 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 101.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 224.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 224.5 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 112.5 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 225.2 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 225.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 250.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 101.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 252.2 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 300.3 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 1> | 147.6 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 -1> | 225.0 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 -1> | 112.5 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 250.3 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr4(PO4)3 (mp-504357) | 0.6570 | 0.784 | 3 |
Cu4(PO4)3 (mp-26742) | 0.5694 | 0.028 | 3 |
Cr4(PO4)3 (mp-705240) | 0.6547 | 0.784 | 3 |
LiAsO3 (mp-559767) | 0.7171 | 0.036 | 3 |
Cr4(PO4)3 (mp-773959) | 0.6592 | 0.784 | 3 |
Li7Mn2P7O24 (mp-761597) | 0.5713 | 0.140 | 4 |
Zn3Cu2(Si2O7)2 (mvc-4826) | 0.4974 | 0.092 | 4 |
LiCu(PO3)3 (mp-758797) | 0.5439 | 0.050 | 4 |
Li2Cu(PO3)4 (mp-26261) | 0.4510 | 0.015 | 4 |
Li2Cr(PO3)4 (mp-540260) | 0.4829 | 0.142 | 4 |
Na6Al4Fe(Si4O13)2 (mp-39647) | 0.7322 | 0.043 | 5 |
NaLi2B(PO4)2 (mp-1020646) | 0.7173 | 0.000 | 5 |
Na6Al4Fe(Si4O13)2 (mp-42298) | 0.7304 | 0.000 | 5 |
Na6Al4Fe(Si4O13)2 (mp-705484) | 0.7075 | 0.033 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Cu_pv Si O |
Final Energy/Atom-6.7765 eV |
Corrected Energy-401.9562 eV
-401.9562 eV = -379.4829 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction)
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Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)